USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ASN : amide:sc= 0.059 K(o=0.078,f=-2.3!) USER MOD Set 1.2: A 4 SER OG : rot 76:sc= 0.0187 USER MOD Single : A 8 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.015) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.461) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -16.341 -2.545 -0.230 1.00 0.00 C HETATM 2 O ACE A 1B -16.405 -3.730 0.095 1.00 0.00 O HETATM 3 CH3 ACE A 1B -16.925 -2.112 -1.578 1.00 0.00 C HETATM 0 H1 ACE A 1B -17.711 -1.375 -1.414 1.00 0.00 H new HETATM 0 H2 ACE A 1B -16.138 -1.673 -2.191 1.00 0.00 H new HETATM 0 H3 ACE A 1B -17.342 -2.980 -2.089 1.00 0.00 H new ATOM 7 N ASN A 1 -15.750 -1.686 0.617 1.00 0.00 N ATOM 8 CA ASN A 1 -15.597 -0.222 0.389 1.00 0.00 C ATOM 9 C ASN A 1 -14.315 0.053 -0.449 1.00 0.00 C ATOM 10 O ASN A 1 -13.209 -0.301 -0.031 1.00 0.00 O ATOM 11 CB ASN A 1 -15.570 0.489 1.773 1.00 0.00 C ATOM 12 CG ASN A 1 -15.501 2.031 1.733 1.00 0.00 C ATOM 13 OD1 ASN A 1 -14.431 2.625 1.861 1.00 0.00 O ATOM 14 ND2 ASN A 1 -16.628 2.703 1.557 1.00 0.00 N ATOM 0 H ASN A 1 -15.352 -1.989 1.506 1.00 0.00 H new ATOM 0 HA ASN A 1 -16.436 0.175 -0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -16.462 0.198 2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -14.711 0.120 2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -16.614 3.722 1.526 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -17.510 2.201 1.452 1.00 0.00 H new ATOM 21 N GLU A 2 -14.493 0.730 -1.601 1.00 0.00 N ATOM 22 CA GLU A 2 -13.395 1.090 -2.545 1.00 0.00 C ATOM 23 C GLU A 2 -12.176 1.873 -1.958 1.00 0.00 C ATOM 24 O GLU A 2 -11.035 1.594 -2.338 1.00 0.00 O ATOM 25 CB GLU A 2 -14.034 1.835 -3.759 1.00 0.00 C ATOM 26 CG GLU A 2 -13.145 1.894 -5.023 1.00 0.00 C ATOM 27 CD GLU A 2 -13.823 2.623 -6.186 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.476 2.048 -7.057 1.00 0.00 O ATOM 29 OE2 GLU A 2 -13.617 3.978 -6.141 1.00 0.00 O ATOM 0 H GLU A 2 -15.410 1.050 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.929 0.150 -2.839 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.973 1.345 -4.015 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.278 2.853 -3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.208 2.396 -4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.892 0.880 -5.333 1.00 0.00 H new ATOM 37 N VAL A 3 -12.420 2.834 -1.046 1.00 0.00 N ATOM 38 CA VAL A 3 -11.360 3.628 -0.365 1.00 0.00 C ATOM 39 C VAL A 3 -10.532 2.719 0.598 1.00 0.00 C ATOM 40 O VAL A 3 -9.310 2.651 0.459 1.00 0.00 O ATOM 41 CB VAL A 3 -11.977 4.896 0.327 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.908 5.785 0.995 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.813 5.797 -0.615 1.00 0.00 C ATOM 0 H VAL A 3 -13.363 3.089 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.653 4.007 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.642 4.468 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.389 6.647 1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.382 5.211 1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.197 6.127 0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.201 6.648 -0.055 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.183 6.155 -1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.644 5.223 -1.024 1.00 0.00 H new ATOM 53 N SER A 4 -11.205 2.015 1.530 1.00 0.00 N ATOM 54 CA SER A 4 -10.559 1.070 2.489 1.00 0.00 C ATOM 55 C SER A 4 -9.651 -0.022 1.831 1.00 0.00 C ATOM 56 O SER A 4 -8.499 -0.177 2.245 1.00 0.00 O ATOM 57 CB SER A 4 -11.641 0.415 3.381 1.00 0.00 C ATOM 58 OG SER A 4 -12.377 1.386 4.118 1.00 0.00 O ATOM 0 H SER A 4 -12.216 2.080 1.647 1.00 0.00 H new ATOM 0 HA SER A 4 -9.878 1.673 3.090 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.324 -0.163 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.169 -0.284 4.071 1.00 0.00 H new ATOM 0 HG SER A 4 -13.015 1.833 3.524 1.00 0.00 H new ATOM 64 N GLU A 5 -10.160 -0.728 0.793 1.00 0.00 N ATOM 65 CA GLU A 5 -9.386 -1.767 0.046 1.00 0.00 C ATOM 66 C GLU A 5 -8.094 -1.257 -0.667 1.00 0.00 C ATOM 67 O GLU A 5 -7.049 -1.903 -0.546 1.00 0.00 O ATOM 68 CB GLU A 5 -10.312 -2.591 -0.901 1.00 0.00 C ATOM 69 CG GLU A 5 -10.998 -1.847 -2.066 1.00 0.00 C ATOM 70 CD GLU A 5 -12.067 -2.684 -2.773 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.864 -3.294 -3.822 1.00 0.00 O ATOM 72 OE2 GLU A 5 -13.266 -2.670 -2.106 1.00 0.00 O ATOM 0 H GLU A 5 -11.111 -0.600 0.447 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.000 -2.438 0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.720 -3.402 -1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.091 -3.049 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.455 -0.933 -1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.242 -1.547 -2.792 1.00 0.00 H new ATOM 80 N ARG A 6 -8.163 -0.110 -1.379 1.00 0.00 N ATOM 81 CA ARG A 6 -6.987 0.497 -2.063 1.00 0.00 C ATOM 82 C ARG A 6 -5.915 1.088 -1.092 1.00 0.00 C ATOM 83 O ARG A 6 -4.727 0.897 -1.361 1.00 0.00 O ATOM 84 CB ARG A 6 -7.481 1.537 -3.111 1.00 0.00 C ATOM 85 CG ARG A 6 -6.412 1.927 -4.161 1.00 0.00 C ATOM 86 CD ARG A 6 -6.794 3.138 -5.043 1.00 0.00 C ATOM 87 NE ARG A 6 -5.731 3.477 -6.024 1.00 0.00 N ATOM 88 CZ ARG A 6 -4.644 4.235 -5.765 1.00 0.00 C ATOM 89 NH1 ARG A 6 -4.382 4.782 -4.579 1.00 0.00 N ATOM 90 NH2 ARG A 6 -3.784 4.445 -6.745 1.00 0.00 N ATOM 0 H ARG A 6 -9.025 0.421 -1.498 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.458 -0.306 -2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.352 1.133 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.809 2.436 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.478 2.149 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.224 1.069 -4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.720 2.920 -5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.987 4.002 -4.407 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.830 3.107 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.022 4.638 -3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.541 5.345 -4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.951 4.039 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.953 5.013 -6.581 1.00 0.00 H new ATOM 103 N VAL A 7 -6.297 1.782 0.008 1.00 0.00 N ATOM 104 CA VAL A 7 -5.337 2.337 1.018 1.00 0.00 C ATOM 105 C VAL A 7 -4.417 1.208 1.616 1.00 0.00 C ATOM 106 O VAL A 7 -3.200 1.397 1.680 1.00 0.00 O ATOM 107 CB VAL A 7 -6.129 3.187 2.078 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.293 3.615 3.306 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.738 4.481 1.477 1.00 0.00 C ATOM 0 H VAL A 7 -7.274 1.977 0.228 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.636 3.022 0.541 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.913 2.501 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.916 4.197 3.986 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.923 2.729 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.449 4.222 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.273 5.027 2.254 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.940 5.107 1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.430 4.220 0.676 1.00 0.00 H new ATOM 119 N HIS A 8 -5.000 0.051 2.014 1.00 0.00 N ATOM 120 CA HIS A 8 -4.274 -1.125 2.545 1.00 0.00 C ATOM 121 C HIS A 8 -3.192 -1.687 1.571 1.00 0.00 C ATOM 122 O HIS A 8 -2.039 -1.864 1.975 1.00 0.00 O ATOM 123 CB HIS A 8 -5.339 -2.214 2.862 1.00 0.00 C ATOM 124 CG HIS A 8 -4.892 -3.153 3.972 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.591 -3.386 5.154 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.738 -3.939 3.910 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.755 -4.324 5.711 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.624 -4.718 5.046 1.00 0.00 N ATOM 0 H HIS A 8 -6.009 -0.092 1.973 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.724 -0.821 3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.273 -1.732 3.151 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.544 -2.792 1.961 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.035 -3.938 3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.990 -4.751 6.675 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.906 -5.391 5.312 1.00 0.00 H new ATOM 136 N VAL A 9 -3.576 -1.944 0.298 1.00 0.00 N ATOM 137 CA VAL A 9 -2.659 -2.483 -0.743 1.00 0.00 C ATOM 138 C VAL A 9 -1.536 -1.476 -1.188 1.00 0.00 C ATOM 139 O VAL A 9 -0.430 -1.923 -1.506 1.00 0.00 O ATOM 140 CB VAL A 9 -3.453 -3.136 -1.931 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.543 -4.149 -1.502 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.056 -2.168 -2.970 1.00 0.00 C ATOM 0 H VAL A 9 -4.526 -1.785 -0.038 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.098 -3.292 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.642 -3.671 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.038 -4.548 -2.388 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.082 -4.965 -0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.277 -3.648 -0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.578 -2.738 -3.738 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.758 -1.496 -2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.258 -1.585 -3.430 1.00 0.00 H new ATOM 152 N TYR A 10 -1.812 -0.147 -1.207 1.00 0.00 N ATOM 153 CA TYR A 10 -0.816 0.901 -1.560 1.00 0.00 C ATOM 154 C TYR A 10 0.298 1.045 -0.472 1.00 0.00 C ATOM 155 O TYR A 10 1.468 1.104 -0.850 1.00 0.00 O ATOM 156 CB TYR A 10 -1.551 2.250 -1.850 1.00 0.00 C ATOM 157 CG TYR A 10 -0.673 3.311 -2.547 1.00 0.00 C ATOM 158 CD1 TYR A 10 0.091 4.207 -1.789 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.604 3.366 -3.944 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.922 5.131 -2.418 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.223 4.296 -4.572 1.00 0.00 C ATOM 162 CZ TYR A 10 0.990 5.175 -3.808 1.00 0.00 C ATOM 163 OH TYR A 10 1.819 6.078 -4.424 1.00 0.00 O ATOM 0 H TYR A 10 -2.732 0.230 -0.978 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.297 0.596 -2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.423 2.049 -2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.919 2.660 -0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.036 4.181 -0.711 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.194 2.684 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.514 5.814 -1.827 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.270 4.336 -5.650 1.00 0.00 H new ATOM 0 HH TYR A 10 1.749 5.976 -5.396 1.00 0.00 H new ATOM 173 N HIS A 11 -0.041 1.107 0.838 1.00 0.00 N ATOM 174 CA HIS A 11 0.954 1.198 1.947 1.00 0.00 C ATOM 175 C HIS A 11 1.938 -0.007 2.059 1.00 0.00 C ATOM 176 O HIS A 11 3.116 0.223 2.353 1.00 0.00 O ATOM 177 CB HIS A 11 0.220 1.478 3.286 1.00 0.00 C ATOM 178 CG HIS A 11 -0.034 2.965 3.539 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.621 3.707 4.520 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.967 3.765 2.855 1.00 0.00 C ATOM 181 CE1 HIS A 11 0.000 4.918 4.326 1.00 0.00 C ATOM 182 NE2 HIS A 11 -0.957 5.052 3.356 1.00 0.00 N ATOM 0 H HIS A 11 -1.008 1.096 1.161 1.00 0.00 H new ATOM 0 HA HIS A 11 1.606 2.036 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.733 0.949 3.287 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.811 1.073 4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.602 3.421 2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.268 5.765 4.940 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.505 5.868 3.082 1.00 0.00 H new ATOM 190 N ILE A 12 1.483 -1.264 1.839 1.00 0.00 N ATOM 191 CA ILE A 12 2.366 -2.477 1.867 1.00 0.00 C ATOM 192 C ILE A 12 3.431 -2.368 0.712 1.00 0.00 C ATOM 193 O ILE A 12 4.623 -2.535 0.980 1.00 0.00 O ATOM 194 CB ILE A 12 1.518 -3.805 1.867 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.618 -3.938 3.136 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.398 -5.078 1.729 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.444 -5.048 3.090 1.00 0.00 C ATOM 0 H ILE A 12 0.505 -1.475 1.638 1.00 0.00 H new ATOM 0 HA ILE A 12 2.926 -2.520 2.801 1.00 0.00 H new ATOM 0 HB ILE A 12 0.877 -3.730 0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.262 -4.113 3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.114 -2.986 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.761 -5.963 1.735 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.953 -5.037 0.792 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.098 -5.129 2.563 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.010 -5.049 4.022 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.121 -4.870 2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.045 -6.014 2.961 1.00 0.00 H new ATOM 209 N LEU A 13 3.002 -2.072 -0.538 1.00 0.00 N ATOM 210 CA LEU A 13 3.909 -1.887 -1.704 1.00 0.00 C ATOM 211 C LEU A 13 4.858 -0.648 -1.562 1.00 0.00 C ATOM 212 O LEU A 13 6.048 -0.797 -1.849 1.00 0.00 O ATOM 213 CB LEU A 13 3.064 -1.783 -3.015 1.00 0.00 C ATOM 214 CG LEU A 13 2.308 -3.066 -3.467 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.280 -2.734 -4.567 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.261 -4.178 -3.952 1.00 0.00 C ATOM 0 H LEU A 13 2.016 -1.954 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 13 4.558 -2.761 -1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.332 -0.986 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.728 -1.477 -3.824 1.00 0.00 H new ATOM 0 HG LEU A 13 1.787 -3.446 -2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.763 -3.645 -4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.556 -2.016 -4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.794 -2.307 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.680 -5.049 -4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.841 -3.816 -4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.937 -4.456 -3.143 1.00 0.00 H new ATOM 228 N LYS A 14 4.365 0.533 -1.103 1.00 0.00 N ATOM 229 CA LYS A 14 5.185 1.766 -0.917 1.00 0.00 C ATOM 230 C LYS A 14 6.400 1.619 0.055 1.00 0.00 C ATOM 231 O LYS A 14 7.496 2.084 -0.265 1.00 0.00 O ATOM 232 CB LYS A 14 4.214 2.911 -0.496 1.00 0.00 C ATOM 233 CG LYS A 14 4.769 4.353 -0.538 1.00 0.00 C ATOM 234 CD LYS A 14 4.984 4.920 -1.957 1.00 0.00 C ATOM 235 CE LYS A 14 5.487 6.375 -1.942 1.00 0.00 C ATOM 236 NZ LYS A 14 5.704 6.883 -3.308 1.00 0.00 N ATOM 0 H LYS A 14 3.385 0.660 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 14 5.673 1.996 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.337 2.867 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.872 2.709 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.083 5.008 0.000 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.719 4.378 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.703 4.296 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.047 4.869 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.762 7.007 -1.428 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.418 6.434 -1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.043 7.865 -3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.413 6.294 -3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.809 6.849 -3.837 1.00 0.00 H new ATOM 249 N HIS A 15 6.190 0.978 1.223 1.00 0.00 N ATOM 250 CA HIS A 15 7.259 0.713 2.231 1.00 0.00 C ATOM 251 C HIS A 15 8.391 -0.245 1.729 1.00 0.00 C ATOM 252 O HIS A 15 9.563 0.003 2.024 1.00 0.00 O ATOM 253 CB HIS A 15 6.581 0.222 3.540 1.00 0.00 C ATOM 254 CG HIS A 15 7.535 0.025 4.719 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.814 0.995 5.677 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.239 -1.162 4.989 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.685 0.275 6.459 1.00 0.00 C ATOM 258 NE2 HIS A 15 9.002 -1.016 6.130 1.00 0.00 N ATOM 0 H HIS A 15 5.275 0.625 1.503 1.00 0.00 H new ATOM 0 HA HIS A 15 7.792 1.645 2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.814 0.941 3.827 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.074 -0.722 3.339 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.190 -2.059 4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.121 0.729 7.336 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.623 -1.679 6.594 1.00 0.00 H new ATOM 266 N ILE A 16 8.042 -1.317 0.990 1.00 0.00 N ATOM 267 CA ILE A 16 9.020 -2.292 0.418 1.00 0.00 C ATOM 268 C ILE A 16 9.893 -1.634 -0.710 1.00 0.00 C ATOM 269 O ILE A 16 11.119 -1.734 -0.627 1.00 0.00 O ATOM 270 CB ILE A 16 8.320 -3.640 -0.006 1.00 0.00 C ATOM 271 CG1 ILE A 16 7.525 -4.320 1.161 1.00 0.00 C ATOM 272 CG2 ILE A 16 9.341 -4.667 -0.567 1.00 0.00 C ATOM 273 CD1 ILE A 16 6.505 -5.387 0.729 1.00 0.00 C ATOM 0 H ILE A 16 7.072 -1.541 0.767 1.00 0.00 H new ATOM 0 HA ILE A 16 9.724 -2.573 1.202 1.00 0.00 H new ATOM 0 HB ILE A 16 7.612 -3.353 -0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.239 -4.779 1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.000 -3.545 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.820 -5.582 -0.848 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.835 -4.247 -1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.086 -4.893 0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.010 -5.795 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.762 -4.935 0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.019 -6.188 0.198 1.00 0.00 H new ATOM 285 N LYS A 17 9.296 -0.976 -1.732 1.00 0.00 N ATOM 286 CA LYS A 17 10.057 -0.308 -2.831 1.00 0.00 C ATOM 287 C LYS A 17 10.969 0.893 -2.409 1.00 0.00 C ATOM 288 O LYS A 17 12.105 0.977 -2.885 1.00 0.00 O ATOM 289 CB LYS A 17 9.110 0.038 -4.018 1.00 0.00 C ATOM 290 CG LYS A 17 8.093 1.195 -3.826 1.00 0.00 C ATOM 291 CD LYS A 17 7.157 1.465 -5.026 1.00 0.00 C ATOM 292 CE LYS A 17 5.886 0.596 -5.139 1.00 0.00 C ATOM 293 NZ LYS A 17 6.139 -0.796 -5.555 1.00 0.00 N ATOM 0 H LYS A 17 8.284 -0.890 -1.824 1.00 0.00 H new ATOM 0 HA LYS A 17 10.786 -1.047 -3.162 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.731 0.279 -4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.549 -0.862 -4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.480 0.975 -2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.646 2.108 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.849 2.510 -4.986 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.736 1.338 -5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.378 0.588 -4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.206 1.059 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.259 -1.216 -5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.861 -0.809 -6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.476 -1.346 -4.739 1.00 0.00 H new ATOM 306 N ASP A 18 10.487 1.797 -1.532 1.00 0.00 N ATOM 307 CA ASP A 18 11.272 2.967 -1.038 1.00 0.00 C ATOM 308 C ASP A 18 12.377 2.587 -0.004 1.00 0.00 C ATOM 309 O ASP A 18 13.516 3.038 -0.160 1.00 0.00 O ATOM 310 CB ASP A 18 10.328 4.069 -0.479 1.00 0.00 C ATOM 311 CG ASP A 18 9.447 4.767 -1.530 1.00 0.00 C ATOM 312 OD1 ASP A 18 8.325 4.374 -1.845 1.00 0.00 O ATOM 313 OD2 ASP A 18 10.061 5.866 -2.075 1.00 0.00 O ATOM 0 H ASP A 18 9.546 1.745 -1.142 1.00 0.00 H new ATOM 0 HA ASP A 18 11.803 3.365 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.681 3.623 0.276 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.933 4.823 0.024 1.00 0.00 H new ATOM 319 N GLY A 19 12.059 1.774 1.028 1.00 0.00 N ATOM 320 CA GLY A 19 13.045 1.319 2.037 1.00 0.00 C ATOM 321 C GLY A 19 14.112 0.334 1.509 1.00 0.00 C ATOM 322 O GLY A 19 15.293 0.689 1.456 1.00 0.00 O ATOM 0 H GLY A 19 11.117 1.416 1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 19 13.551 2.193 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.509 0.844 2.859 1.00 0.00 H new ATOM 326 N LYS A 20 13.689 -0.882 1.112 1.00 0.00 N ATOM 327 CA LYS A 20 14.600 -1.915 0.543 1.00 0.00 C ATOM 328 C LYS A 20 14.929 -1.612 -0.952 1.00 0.00 C ATOM 329 O LYS A 20 16.063 -1.258 -1.275 1.00 0.00 O ATOM 330 CB LYS A 20 14.027 -3.354 0.764 1.00 0.00 C ATOM 331 CG LYS A 20 14.236 -3.977 2.165 1.00 0.00 C ATOM 332 CD LYS A 20 13.361 -3.396 3.301 1.00 0.00 C ATOM 333 CE LYS A 20 13.466 -4.143 4.646 1.00 0.00 C ATOM 334 NZ LYS A 20 14.767 -3.958 5.318 1.00 0.00 N ATOM 0 H LYS A 20 12.716 -1.182 1.173 1.00 0.00 H new ATOM 0 HA LYS A 20 15.547 -1.875 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.957 -3.329 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.478 -4.017 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.045 -5.048 2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.283 -3.857 2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.639 -2.354 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.320 -3.403 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.671 -3.799 5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.301 -5.207 4.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.773 -4.485 6.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.528 -4.312 4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.918 -2.947 5.510 1.00 0.00 H new HETATM 347 N NH2 A 21 13.995 -1.725 -1.894 1.00 0.00 N TER 350 NH2 A 21